
 BDBM86270

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.6996   -1.1601    0.4600 C   0  0  0  0  0
    2.1526   -0.8308    0.2814 C   0  0  0  0  0
    2.6316    0.4558    0.5338 C   0  0  0  0  0
    3.9795    0.7481    0.3434 C   0  0  0  0  0
    4.8532   -0.2409   -0.1132 C   0  0  0  0  0
    4.4007   -1.5442   -0.3888 C   0  0  0  0  0
    3.0408   -1.8209   -0.1700 C   0  0  0  0  0
    5.4104   -2.5951   -0.8579 C   0  0  0  0  0
    6.1765   -2.2485   -2.1692 C   0  0  0  0  0
    5.3942   -2.0728   -3.3944 N   0  0  0  0  0
    4.8586   -3.3367   -3.8985 C   0  0  0  0  0
    3.7394   -3.9023   -3.0275 C   0  0  0  0  0
    4.2217   -4.7051   -1.8321 C   0  0  0  0  0
    3.9101   -6.0824   -1.6878 C   0  0  0  0  0
    4.2901   -6.7731   -0.5317 C   0  0  0  0  0
    4.9699   -6.1216    0.4889 C   0  0  0  0  0
    5.3041   -4.7833    0.3674 C   0  0  0  0  0
    4.9576   -4.0603   -0.7968 C   0  0  0  0  0
    5.2972   -6.8479    1.6019 O   0  0  0  0  0
    4.0023   -8.1033   -0.3589 O   0  0  0  0  0
    2.9835   -7.0675   -3.0376 Br  0  0  0  0  0
    0.1507   -0.3252    0.9089 H   0  0  0  0  0
    0.5847   -2.0267    1.1196 H   0  0  0  0  0
    0.2439   -1.3827   -0.5103 H   0  0  0  0  0
    1.9615    1.2382    0.8806 H   0  0  0  0  0
    4.3519    1.7489    0.5471 H   0  0  0  0  0
    5.9008    0.0192   -0.2467 H   0  0  0  0  0
    2.6440   -2.8167   -0.3511 H   0  0  0  0  0
    6.2043   -2.5264   -0.0954 H   0  0  0  0  0
    6.7099   -1.3023   -2.0107 H   0  0  0  0  0
    6.9643   -2.9954   -2.3427 H   0  0  0  0  0
    5.9980   -1.6709   -4.1117 H   0  0  0  0  0
    5.6565   -4.0714   -4.0621 H   0  0  0  0  0
    4.4312   -3.1206   -4.8852 H   0  0  0  0  0
    3.0739   -3.1015   -2.6843 H   0  0  0  0  0
    3.1000   -4.4998   -3.6806 H   0  0  0  0  0
    5.8397   -4.2850    1.1716 H   0  0  0  0  0
    5.7247   -6.2525    2.2416 H   0  0  0  0  0
    4.3650   -8.3279    0.5207 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
BDBM86270

>  <PubChem CID>
57340516

>  <Formula>
C17H18BrNO2

>  <Molecular Weight>
348.240000

>  <IUPAC Name>
9-bromo-5-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2CNCCC3=C(C(=C(C=C23)O)O)Br

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2CNCCC3=C(C(=C(C=C23)O)O)Br

>  <InChI Std. ID>
InChI=1S/C17H18BrNO2/c1-10-3-2-4-11(7-10)14-9-19-6-5-12-13(14)8-15(20)17(21)16(12)18/h2-4,7-8,14,19-21H,5-6,9H2,1H3

>  <InChI Key>
HGQXWXQQBNFBJT-UHFFFAOYSA-N

